6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 231909
• Molecular Formular: C16H16N2O2S2
• Molecular Mass: 332.44044
• Monoisotopic Mass: 332.06531976
• SMILES: n1(c(nc2c(c1=O)c(c(s2)CC)C)S)c1cc(OC)ccc1
• Canonical SMILES: CCc1sc2c(c1C)c(=O)n(c(n2)S)c1cccc(c1)OC
• InChI: InChI=1S/C16H16N2O2S2/c1-4-12-9(2)13-14(22-12)17-16(21)18(15(13)19)10-6-5-7-11(8-10)20-3/h5-8H,4H2,1-3H3,(H,17,21)
• InChIKey: IYGRYBUWOKQRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-Ethyl-2-mercapto-3-(3-methoxy-phenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03985191
• PubChem SID: 164287819
• PubChem CID: 2440033

CALCULATED PROPERTIES

• Acid pKa: 5.939998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.911963
• LogD (pH = 7.4): 4.0478816
• Log P: 5.034604
• Molar Refractivity: 92.6829 cm^3
• Polarizability: 34.416885 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.015

Product Information

• Purity: 95%